6-[[(1R,4R,5S,9R,12R,13S)-5-ethenyl-1,9-dimethyl-4-(methylideneamino)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one

C21H27FN4O5 — CID 163827316

IUPAC6-[[(1R,4R,5S,9R,12R,13S)-5-ethenyl-1,9-dimethyl-4-(methylideneamino)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one
SMILESC=C[C@@H]1CCC2[C@@H](C)C(Nc3[nH]c(=O)ncc3F)O[C@@H]3O[C@@]4(C)CC[C@]1(N=C)[C@@]23OO4
InChIInChI=1S/C21H27FN4O5/c1-5-12-6-7-13-11(2)16(25-15-14(22)10-24-18(27)26-15)28-17-21(13)20(12,23-4)9-8-19(3,29-17)30-31-21/h5,10-13,16-17H,1,4,6-9H2,2-3H3,(H2,24,25,26,27)/t11-,12-,13?,16?,17-,19-,20-,21-/m1/s1
InChIKeyOAPQBJFEWIMPJI-GMIIHRIXSA-N
MW434.47 g/mol
LogP2.52
Rot. Bonds4

About 6-[[(1R,4R,5S,9R,12R,13S)-5-ethenyl-1,9-dimethyl-4-(methylideneamino)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one

6-[[(1R,4R,5S,9R,12R,13S)-5-ethenyl-1,9-dimethyl-4-(methylideneamino)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one (PubChem CID 163827316) has the molecular formula C21H27FN4O5 and a molecular weight of 434.47 g/mol. Its IUPAC name is 6-[[(1R,4R,5S,9R,12R,13S)-5-ethenyl-1,9-dimethyl-4-(methylideneamino)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[[(1R,4R,5S,9R,12R,13S)-5-ethenyl-1,9-dimethyl-4-(methylideneamino)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one
PubChem CID163827316
Molecular FormulaC21H27FN4O5
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Name6-[[(1R,4R,5S,9R,12R,13S)-5-ethenyl-1,9-dimethyl-4-(methylideneamino)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one
SMILESC=C[C@@H]1CCC2[C@@H](C)C(Nc3[nH]c(=O)ncc3F)O[C@@H]3O[C@@]4(C)CC[C@]1(N=C)[C@@]23OO4
InChIInChI=1S/C21H27FN4O5/c1-5-12-6-7-13-11(2)16(25-15-14(22)10-24-18(27)26-15)28-17-21(13)20(12,23-4)9-8-19(3,29-17)30-31-21/h5,10-13,16-17H,1,4,6-9H2,2-3H3,(H2,24,25,26,27)/t11-,12-,13?,16?,17-,19-,20-,21-/m1/s1
InChIKeyOAPQBJFEWIMPJI-GMIIHRIXSA-N
XLogP2.52
TPSA107.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,4R,5S,9R,12R,13S)-5-ethenyl-1,9-dimethyl-4-(methylideneamino)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one?
The IUPAC name of 6-[[(1R,4R,5S,9R,12R,13S)-5-ethenyl-1,9-dimethyl-4-(methylideneamino)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one (CID 163827316) is 6-[[(1R,4R,5S,9R,12R,13S)-5-ethenyl-1,9-dimethyl-4-(methylideneamino)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[[(1R,4R,5S,9R,12R,13S)-5-ethenyl-1,9-dimethyl-4-(methylideneamino)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one?
The canonical SMILES for 6-[[(1R,4R,5S,9R,12R,13S)-5-ethenyl-1,9-dimethyl-4-(methylideneamino)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one is C=C[C@@H]1CCC2[C@@H](C)C(Nc3[nH]c(=O)ncc3F)O[C@@H]3O[C@@]4(C)CC[C@]1(N=C)[C@@]23OO4.
What is the InChIKey of 6-[[(1R,4R,5S,9R,12R,13S)-5-ethenyl-1,9-dimethyl-4-(methylideneamino)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one?
The InChIKey is OAPQBJFEWIMPJI-GMIIHRIXSA-N. The full InChI is InChI=1S/C21H27FN4O5/c1-5-12-6-7-13-11(2)16(25-15-14(22)10-24-18(27)26-15)28-17-21(13)20(12,23-4)9-8-19(3,29-17)30-31-21/h5,10-13,16-17H,1,4,6-9H2,2-3H3,(H2,24,25,26,27)/t11-,12-,13?,16?,17-,19-,20-,21-/m1/s1.
What are the key properties of 6-[[(1R,4R,5S,9R,12R,13S)-5-ethenyl-1,9-dimethyl-4-(methylideneamino)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one?
6-[[(1R,4R,5S,9R,12R,13S)-5-ethenyl-1,9-dimethyl-4-(methylideneamino)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one has a molecular weight of 434.47 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,4R,5S,9R,12R,13S)-5-ethenyl-1,9-dimethyl-4-(methylideneamino)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one is sourced from PubChem (CID 163827316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).